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A semi-empirical study on structures of 5-substituted uracils | ||
| Journal of Basrah Researches (Sciences) | ||
| Article 1, Volume 31, Issue 2, 2005, Pages 48-53 PDF (0 K) | ||
| Author | ||
| Ali Jameel Hameed | ||
| Abstract | ||
| Semi-empirical calculations were carried out to study the structural and electronic properties of uracil and certain of its 5-substituted derivatives which include CF3, NO2 , F, Cl, Br,CH3 and OCH3. The optimized structures and electronic properties of the molecules have been investigated theoretically by AM1and PM3 semi-empirical methods. The Mulliken charges, total energies, heats of formation, position of HOMO and LUMO and the electrostatic potential of the molecules are obtained. | ||
| Keywords | ||
| substituted uracils; semi; empirical AM | ||
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